CID 135403661

2-(4-hydroxy-5-phenyl-1h-pyrazol-3-yl)-1h-benzoimidazole-5-carboxamidine

Structural Information

Molecular Formula
C17H14N6O
SMILES
C1=CC=C(C=C1)C2=NNC(=C2O)C3=NC4=C(N3)C=C(C=C4)C(=N)N
InChI
InChI=1S/C17H14N6O/c18-16(19)10-6-7-11-12(8-10)21-17(20-11)14-15(24)13(22-23-14)9-4-2-1-3-5-9/h1-8,24H,(H3,18,19)(H,20,21)(H,22,23)
InChIKey
CKSIVONWCYACAP-UHFFFAOYSA-N
Compound name
2-(4-hydroxy-3-phenyl-1H-pyrazol-5-yl)-3H-benzimidazole-5-carboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

318.1229 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.13018 169.8
[M+Na]+ 341.11212 179.0
[M-H]- 317.11562 173.6
[M+NH4]+ 336.15672 180.6
[M+K]+ 357.08606 170.8
[M+H-H2O]+ 301.12016 160.7
[M+HCOO]- 363.12110 188.6
[M+CH3COO]- 377.13675 179.5
[M+Na-2H]- 339.09757 172.7
[M]+ 318.12235 166.0
[M]- 318.12345 166.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe